CSC applications

Last modified by mohakala@helsinki_fi on 2024/02/07 06:22

For the next application: Remember to add also QuantumEspresso

Application 3.3.2015

1. Amount applied

3 000 000 BU

2. Short overview of results from previous applications

The project was granted 1 500 000 billing units 26.2.2014.

The results from using these resources relate to the following activities: 2 published articles, 1 submitted manuscript, 5 manuscripts in preparation, and several other ongoing projects. The state-of-the-art calculation with hybrid functionals for complex solar cell materials, and the calculation of X-ray spectroscopic properties for different materials have been the most demanding CPU-wise, and most of those project will be further expanded in the future. All future projects on molecular and solid state systems will greatly benefit from the applied new resources. A significant part of calculations is related to future experimental activities at international large-scale synchrotron facilities. In these projects both computational and experimental activities are combined in a longer-term perspective.

CSC has been acknowledged in various conference talks and posters. CSC has been mentioned as a significant infrastructure resource in group's funding applications.

The Academy of Finland projects "Computational methods for x-ray research on advanced materials", and "Quantum simulations of molecular optical properties in the condensed phase", by M. Hakala, and the research activities of Academy Fellow Simo Huotari, have significantly benefited from these resources. The resource usage also involves PhD training.

3. Latest publications

J. Koskelo et al., J. Chem. Phys. 141, 244505 (2014).

J. Hashemi et al., Phys. Rev. B 90, 075154 (2014).

J. Inkinen et al., J. Phys. Chem. A 118, 3288 (2014).

4. Program codes, methods, research objectives

Program Codes and Methods: Quantum chemistry methods (Gaussian, Molpro, ERKALE), DFT and hybrid and post-DFT methods for periodic systems (VASP, abinit, quantum espresso, DP, EXC , yambo, elk), molecular dynamics simulations (CP2K, GROMACS)

Research objectives:The group's research focuses on the atomic and electronic structure of matter and its excitations in close connection to the experimental work related to various x-ray spectroscopies. A significant part of the experiments is done at the international synchrotron laboratories. The studied systems range from gas phase systems of atmospheric interest to complex modern materials relevant to batteries and solar cells, as well as to materials relevant to topical condensed matter research (high-Tc superconductivity, metal-insulator transitions, layered heterostructures). In these projects, the typical computing challenge starts from the accurate determination of the atomic or molecular structure, followed by the calculation of its electronic structure at the relevant level of theory, and finally computing the x-ray spectroscopic properties that can be compared to experiment. The variety of systems and possible theoretical approaches to them (from quantum chemistry to many-body perturbation theory methods, as feasible to each projects) requires the use of many codes as described above. The group's research is both fundamental, in terms of modelling the dielectric properties, excitations, time-dependent phenomena in the systems, as well as applied, in terms of contributing to modern materials research on energy materials and solar cells (in particular to the study of intermediate-band and perovskite-based cells, related to two Academy of Finland research projects). The group has currently three post-doctoral researchers doing computational research, which keeps the requested CPU time high.

Application 27.1.2014

1. Amount applied (billing units)

4 000 000 ( -> amount granted 1 500 000, on 26.2.2014)

2. Short overview of results from previous resources

The project was granted 1 500 000 bu 30.5.2013.

The results from using these resources relate to the following activities: 2 manuscripts in preparation (Javad, Ali), 1 manuscript to be submitted (Juho), 4-5 ongoing other projects (Kari-crystals, Jaakko-RIXS, Johannes-sulphuric acid, Johannes-cinnamic&acetic acid). The state-of-the-art calculation with hybrid functionals for complex solar cell materials are currently the most demanding CPU-wise. All future projects on molecular and solid state systems will greatly benefit from the applied new resources. A significant part of calculations is related to future experimental activities at international large-scale synchrotron facilities. In these projects both computational and experimental activities are combined in a longer-term perspective. [I will remove the names here for the final application.]

CSC has been acknowledged in invited talks by M. Hakala (IDMRCS, Barcelona; IXS, Stanford; Winter School in Quantum Chemistry, Helsinki) and J. Niskanen (FSRUO autumn seminar, Helsinki). CSC has been and will be acknowledged in various passed and future conference contributions (international and national, talks and posters). CSC has been mentioned as a significant infrastructure resource in group's funding applications.

3. Latest publications

** Are there any papers between 30.5.2013 - present where CSC is mentioned?? **

In the period starting 30.5.2013 no new published articles yet. (Previously in 2013: S. Lehtola et al, J. Chem. Phys. 138, 044109 (2013).)

4. Program codes, methods, research objectives

Program Codes and Methods: Quantum chemistry methods (Gaussian, Molpro), DFT and hybrid and post-DFT methods for periodic systems (VASP,abinit,quantum espresso,dp,yambo,elk), molecular dynamics simulations (CP2K, GROMACS)

Research objectives:The group's research focuses on the atomic and electronic structure of matter and its excitations in close connection to the experimental work related to various x-ray spectroscopies. A significant part of the experiments is done at the international synchrotron laboratories. The studied systems range from gas phase systems of atmospheric interest to complex modern materials relevant to batteries and solar cells, as well as to materials relevant to topical condensed matter research (high-Tc superconductivity, metal-insulator transitions, layered heterostructures). In these projects, the typical computing challenge starts from the accurate determination of the atomic or molecular structure, followed by the calculation of its electronic structure at the relevant level of theory, and finally computing the x-ray spectroscopic properties that can be compared to experiment. The variety of systems and possible theoretical approaches to them (from quantum chemistry to many-body perturbation theory methods, as feasible to each projects) requires the use of many codes as described above. The group's research is both fundamental, in terms of modelling the dielectric properties, excitations, time-dependent phenomena in the systems, as well as applied, in terms of contributing to modern materials research on energy materials and solar cells (currently in particular to the study of intermediate-band and Grätzel-type cells, related to two Academy of Finland research projects). The group has currently three post-doctoral researchers all doing computational research, which keeps the requested CPU time high.

5. No other requests

6. No feedback

Background material for the application 27.1.2014

1- 18th ETSF Workshop, Luxembourg

2- Towards Reality in Nanoscale Materials VII, Levi, Finland
3- Fysiikan päivät, Tampere, Finland

Application 17.5.2013

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4 000 000

The project was granted 300 000 bu 13.4.2012. The results of these calculations have been published in 2012-2013 in 3 peer-reviewed articles, there are about 3 manuscripts in preparation, and further manuscripts will benefit from the use of these resources (at least two ongoing projects). CSC has been or will be acknowledged in invited talks by M. Hakala (Sagamore, Japan, 2012; IDMRCS, Barcelona 2013; IXS, Stanford 2013), in conference posters (internationally and nationally) and in funding applications. The Academy of Finland project "Computational methods for x-ray research on advanced materials" by M. Hakala and the computations done by doctoral students for their PhD theses have significantly benefited from these resources.

S. Lehtola et al, J. Comput. Chem. 33, 1572 (2012).

S. Lehtola et al, J. Chem. Phys. 137, 104105 ( 2012).

S. Lehtola et al, J. Chem. Phys. 138, 044109 (2013).

Research objectives:The group's research focuses on the atomic and electronic structure of matter and its excitations in close connection to the experimental work related to various x-ray spectroscopies. A significant part of the experiments is done at the international synchrotron laboratories. The studied systems range from gas phase systems of atmospheric interest to complex modern materials relevant to batteries and solar cells, as well as to materials relevant to topical condensed matter research (high-Tc superconductivity, metal-insulator transitions, layered heterostructures). In these projects, the typical computing challenge starts from the accurate determination of the atomic or molecular structure, followed by the calculation of its electronic structure at the relevent level of theory, and finally computing the x-ray spectroscopic properties that can be compared to experiment. The variety of systems and possible theoretical approaches to them (from quantum chemistry to many-body perturbation theory methods, as feasible to each projects) requires the use of many codes as described above. The group's research is both fundamental, in terms of modelling the dielectric properties, excitations, time-dependent phenomena in the systems, as well as applied, in terms of contributing to modern materials research on energy materials and solar cells (currently in particular to the study of intermediate-band and Grätzel-type cells, related to two Academy of Finland research projects). The group has currently four post-doctoral researchers (three of them started after the previous resource application) all doing computational research, which has increased our request of needed CPU time.

Background material for the application 17.5.2013

1. Amount of CPU time you need in Billing units. (The amount of CPU time applied in CSC billing units (bu). One processor core hour consumes one (Hippu, Vuori, Louhi) or two (Taito, Sisu) billing units of project's CSC quota.)

Johannes: 1 million billing units (I can use as much as I get, now I've been saving as much as possible)

Christoph: H2O:HCl project: if continues maybe another 500 BUs. (ca. 10 BU per p/T point, per sample (H2O:HCl, H2O:NaCl, ...), plus tests )

Kari: ~1 million BU. The S(q,w) calculations for YBCO and LAO/STO are very demanding, especially the latter case.

Jaakko: ~200 kBU for VO EMDs, if done. However, it's hard to estimate how much is needed.

2. Short Overview of Results from Previously Granted Resources (A short description of project's recent work done with CSC's computing servers)

- Even if maybe not published, Kari, Johannes and Javad at least have results here, so some words on them. Especially report here manuscripts in preparation and conferences to be attended where you will present things in talks/posters.

Johannes: Structural simulation of H2SO4(aq) ready, spectral evaluation in progress. To be presented at IXS conference 2013 at SLAC National Laboratory Stanford, USA. Inelastic scattering calculations for CO2 ready, paper under preparation. To be presented at IXS conference 2013 at SLAC National Laboratory Stanford, USA

Christoph: showed some GPAW calculations of H2O:HCl at the Physics Days

Kari: YBCO results have been presented at Physics Days and Hercules School. LAO/STO calculations to be presented at IXS2013. I have done pseudopotential testing for various elements using structure optimization that could lead to a computational publication. Manuscripts for YBCO and LAO/STO in preparation.

3. Latest Publications of the Project where CSC's Services Are Acknowledged (The publications your project has produced within the past year, and where the use of CSC's services has been mentioned)

Johannes

S. Lehtola et al, J. Comput. Chem. 33, 1572 (2012).

S. Lehtola et al, J. Chem. Phys. 137, 104105 ( 2012).
S. Lehtola et al, J. Chem. Phys. 138, 044109 (2013).

4. Program Codes, Methods and Research Objectives (A short description of the planned usage of the applied resources, including the programs you use)

Codes: Gaussian, Molpro, CP2K

Johannes: Ab initio quantum chemistry codes Gaussian and Molpro for inelastic X-ray scattering spectroscopy of small molecules in extreme conditions. CP2K for ab initio MD of atmospherically relevant bulk liquids and aerosols and their spectroscopical properties.

Kari: Codes: Abinit and Quantum espresso for ground state calculations and structural optimization using a plane wave basis. DP-code and Yambo for valence S(q,w) calculations in a PW basis. Elk for all electron ground state and valence/core S(q,w). YBCO needs only the S(q,w) calculation. LAO/STO requires GS + structure optimization and S(q,w).

Christoph: GPAW

Jaakko: VASP, abinit or elk for VO2. First estimate 10-20% of the saldo of Javad's project (somewhat similar calculations but not so many of them, no relaxations).

Mikko: VASP for optical properties and S(q,w) in solid state related to photovoltaics and materials of interest to x-ray scattering spectroscopy. Beyond DFT calculations in solid state.

Research objectives, general:

Quantum chemistry methods for calculating molecular systems and x-ray spectroscopic properties of them.
Ab initio and classical MD methods for the molecular structures in liquids and molecular clusters.
Solid state DFT and beyond-DFT methods for atomic structures, relaxations, dynamics, electronic properties and excited states. Applications to various optical and x-ray spectrum calculations.

5. Other Requests (A request can be for example, access to CSC's computing servers, more disk space, either for individual named users or project-wide common space or applying for a larger database size for your project's MySQL databases (in gigabytes))

6. Feedback